Bromine in PDB 7ndp: X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856.
Protein crystallography data
The structure of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856., PDB code: 7ndp
was solved by
D.Cederfelt,
P.Boronat,
D.Dobritzsch,
S.Hennig,
E.A.Fitzgerald,
I.J.P.Deesch,
U.H.Danielson,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
47.53 /
2.00
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
76.7,
121.1,
241.3,
90,
90,
90
|
R / Rfree (%)
|
21.2 /
24.3
|
Other elements in 7ndp:
The structure of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856. also contains other interesting chemical elements:
Bromine Binding Sites:
The binding sites of Bromine atom in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856.
(pdb code 7ndp). This binding sites where shown within
5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the
X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856., PDB code: 7ndp:
Jump to Bromine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Bromine binding site 1 out
of 8 in 7ndp
Go back to
Bromine Binding Sites List in 7ndp
Bromine binding site 1 out
of 8 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856.
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 1 of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Br302
b:160.4
occ:1.00
|
BR
|
B:U8T302
|
0.0
|
160.4
|
1.0
|
C3
|
B:U8T302
|
1.9
|
116.4
|
1.0
|
C2
|
B:U8T302
|
2.8
|
109.7
|
1.0
|
C4
|
B:U8T302
|
2.8
|
114.3
|
1.0
|
CE
|
C:LYS53
|
3.6
|
80.4
|
1.0
|
CD
|
C:LYS53
|
4.0
|
75.3
|
1.0
|
OE1
|
C:GLN74
|
4.0
|
76.1
|
1.0
|
CE2
|
C:TYR183
|
4.0
|
102.2
|
1.0
|
CG
|
C:LYS53
|
4.1
|
66.8
|
1.0
|
C1
|
B:U8T302
|
4.1
|
106.9
|
1.0
|
C5
|
B:U8T302
|
4.2
|
109.5
|
1.0
|
CB
|
B:CYS206
|
4.3
|
93.7
|
1.0
|
CD2
|
C:TYR183
|
4.5
|
95.2
|
1.0
|
NZ
|
C:LYS53
|
4.5
|
87.6
|
1.0
|
C
|
B:U8T302
|
4.7
|
106.8
|
1.0
|
SG
|
B:CYS206
|
4.9
|
104.2
|
1.0
|
|
Bromine binding site 2 out
of 8 in 7ndp
Go back to
Bromine Binding Sites List in 7ndp
Bromine binding site 2 out
of 8 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856.
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 2 of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Br301
b:146.7
occ:1.00
|
BR
|
C:U8T301
|
0.0
|
146.7
|
1.0
|
C3
|
C:U8T301
|
1.9
|
115.8
|
1.0
|
C4
|
C:U8T301
|
2.8
|
116.5
|
1.0
|
C2
|
C:U8T301
|
2.9
|
105.7
|
1.0
|
OE1
|
D:GLN74
|
3.4
|
75.3
|
1.0
|
CE
|
D:LYS53
|
3.5
|
67.0
|
1.0
|
OH
|
D:TYR183
|
3.8
|
129.7
|
1.0
|
CB
|
C:CYS206
|
3.9
|
104.7
|
1.0
|
SG
|
C:CYS206
|
4.1
|
123.9
|
1.0
|
C5
|
C:U8T301
|
4.1
|
112.7
|
1.0
|
CE2
|
D:TYR183
|
4.2
|
98.3
|
1.0
|
CZ
|
D:TYR183
|
4.2
|
110.6
|
1.0
|
CD
|
D:LYS53
|
4.2
|
64.6
|
1.0
|
C1
|
C:U8T301
|
4.2
|
97.1
|
1.0
|
CG
|
D:LYS53
|
4.3
|
57.7
|
1.0
|
NZ
|
D:LYS53
|
4.5
|
73.0
|
1.0
|
CE
|
D:MET133
|
4.5
|
68.3
|
1.0
|
SD
|
D:MET133
|
4.5
|
64.2
|
1.0
|
CD
|
D:GLN74
|
4.6
|
64.2
|
1.0
|
C
|
C:U8T301
|
4.7
|
97.3
|
1.0
|
|
Bromine binding site 3 out
of 8 in 7ndp
Go back to
Bromine Binding Sites List in 7ndp
Bromine binding site 3 out
of 8 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856.
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 3 of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Br303
b:110.3
occ:1.00
|
BR
|
D:U8T303
|
0.0
|
110.3
|
1.0
|
C3
|
D:U8T303
|
1.9
|
79.4
|
1.0
|
C4
|
D:U8T303
|
2.7
|
66.0
|
1.0
|
C2
|
D:U8T303
|
2.9
|
68.7
|
1.0
|
CE
|
E:LYS53
|
3.5
|
66.8
|
1.0
|
CD
|
E:LYS53
|
3.8
|
59.4
|
1.0
|
CG
|
E:LYS53
|
3.8
|
54.9
|
1.0
|
C5
|
D:U8T303
|
4.0
|
66.1
|
1.0
|
CE2
|
E:TYR183
|
4.1
|
57.4
|
1.0
|
C1
|
D:U8T303
|
4.2
|
71.6
|
1.0
|
CD2
|
E:TYR183
|
4.4
|
54.5
|
1.0
|
NZ
|
E:LYS53
|
4.5
|
65.0
|
1.0
|
C
|
D:U8T303
|
4.6
|
64.8
|
1.0
|
NE2
|
E:GLN74
|
4.8
|
69.1
|
1.0
|
CB
|
E:LYS53
|
4.8
|
54.3
|
1.0
|
|
Bromine binding site 4 out
of 8 in 7ndp
Go back to
Bromine Binding Sites List in 7ndp
Bromine binding site 4 out
of 8 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856.
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 4 of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Br402
b:125.7
occ:1.00
|
BR
|
E:U8T402
|
0.0
|
125.7
|
1.0
|
C3
|
E:U8T402
|
1.9
|
119.5
|
1.0
|
C2
|
E:U8T402
|
2.9
|
115.4
|
1.0
|
C4
|
E:U8T402
|
2.9
|
108.0
|
1.0
|
O3
|
A:GOL303
|
3.2
|
83.3
|
1.0
|
CH2
|
A:TRP72
|
3.7
|
63.4
|
1.0
|
C3
|
A:GOL303
|
3.8
|
83.7
|
1.0
|
CD1
|
A:TYR183
|
4.1
|
79.5
|
1.0
|
OH
|
E:TYR204
|
4.1
|
67.5
|
1.0
|
CE1
|
E:TYR204
|
4.2
|
62.5
|
1.0
|
C1
|
E:U8T402
|
4.2
|
97.7
|
1.0
|
C5
|
E:U8T402
|
4.3
|
100.6
|
1.0
|
CD2
|
E:TYR108
|
4.4
|
85.9
|
1.0
|
CZ2
|
A:TRP72
|
4.5
|
58.8
|
1.0
|
CZ
|
E:TYR204
|
4.6
|
67.6
|
1.0
|
CZ3
|
A:TRP72
|
4.6
|
58.8
|
1.0
|
CG
|
A:TYR183
|
4.7
|
72.3
|
1.0
|
CE1
|
A:TYR183
|
4.7
|
86.8
|
1.0
|
C
|
E:U8T402
|
4.8
|
95.4
|
1.0
|
CG
|
E:TYR108
|
4.8
|
67.3
|
1.0
|
CB
|
E:TYR108
|
4.8
|
58.4
|
1.0
|
CB
|
A:TYR183
|
4.8
|
66.8
|
1.0
|
CE2
|
E:TYR108
|
5.0
|
88.8
|
1.0
|
|
Bromine binding site 5 out
of 8 in 7ndp
Go back to
Bromine Binding Sites List in 7ndp
Bromine binding site 5 out
of 8 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856.
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 5 of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:Br302
b:118.0
occ:1.00
|
BR
|
G:U8T302
|
0.0
|
118.0
|
1.0
|
C3
|
G:U8T302
|
1.9
|
97.0
|
1.0
|
C2
|
G:U8T302
|
2.7
|
90.8
|
1.0
|
C4
|
G:U8T302
|
2.9
|
98.9
|
1.0
|
OD2
|
H:ASP179
|
3.0
|
50.0
|
1.0
|
CE
|
H:LYS53
|
3.6
|
47.1
|
1.0
|
CG
|
H:ASP179
|
3.9
|
46.9
|
1.0
|
CE2
|
H:TYR183
|
3.9
|
51.1
|
1.0
|
NE2
|
H:GLN74
|
3.9
|
58.4
|
1.0
|
C1
|
G:U8T302
|
4.0
|
85.0
|
1.0
|
CD
|
H:LYS53
|
4.0
|
45.7
|
1.0
|
CB
|
G:CYS206
|
4.1
|
63.0
|
1.0
|
CG
|
H:LYS53
|
4.1
|
42.1
|
1.0
|
C5
|
G:U8T302
|
4.2
|
93.0
|
1.0
|
SG
|
G:CYS206
|
4.3
|
75.9
|
1.0
|
NZ
|
H:LYS53
|
4.5
|
49.5
|
1.0
|
OD1
|
H:ASP179
|
4.5
|
44.1
|
1.0
|
CD2
|
H:TYR183
|
4.6
|
45.6
|
1.0
|
SD
|
H:MET133
|
4.6
|
54.5
|
1.0
|
OH
|
H:TYR183
|
4.6
|
63.6
|
1.0
|
C
|
G:U8T302
|
4.6
|
93.1
|
1.0
|
CZ
|
H:TYR183
|
4.6
|
54.9
|
1.0
|
CB
|
H:ASP179
|
4.7
|
50.7
|
1.0
|
CD
|
H:GLN74
|
4.9
|
50.1
|
1.0
|
|
Bromine binding site 6 out
of 8 in 7ndp
Go back to
Bromine Binding Sites List in 7ndp
Bromine binding site 6 out
of 8 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856.
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 6 of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
H:Br302
b:139.3
occ:1.00
|
BR
|
H:U8T302
|
0.0
|
139.3
|
1.0
|
C3
|
H:U8T302
|
1.9
|
101.2
|
1.0
|
C4
|
H:U8T302
|
2.8
|
86.5
|
1.0
|
C2
|
H:U8T302
|
2.9
|
88.0
|
1.0
|
CE
|
I:LYS53
|
3.5
|
70.0
|
1.0
|
CB
|
H:CYS206
|
4.0
|
97.2
|
1.0
|
NE2
|
I:GLN74
|
4.1
|
66.5
|
1.0
|
C5
|
H:U8T302
|
4.1
|
87.2
|
1.0
|
OH
|
I:TYR183
|
4.1
|
96.2
|
1.0
|
C1
|
H:U8T302
|
4.1
|
84.3
|
1.0
|
CD
|
I:GLN74
|
4.3
|
60.8
|
1.0
|
SG
|
H:CYS206
|
4.3
|
103.8
|
1.0
|
OE1
|
I:GLN74
|
4.3
|
64.6
|
1.0
|
CE2
|
I:TYR183
|
4.4
|
76.1
|
1.0
|
CD
|
I:LYS53
|
4.4
|
65.4
|
1.0
|
CE
|
I:MET133
|
4.4
|
65.3
|
1.0
|
NZ
|
I:LYS53
|
4.4
|
73.7
|
1.0
|
CZ
|
I:TYR183
|
4.5
|
86.7
|
1.0
|
CG
|
I:LYS53
|
4.6
|
57.0
|
1.0
|
C
|
H:U8T302
|
4.6
|
86.3
|
1.0
|
SD
|
I:MET133
|
4.6
|
57.9
|
1.0
|
|
Bromine binding site 7 out
of 8 in 7ndp
Go back to
Bromine Binding Sites List in 7ndp
Bromine binding site 7 out
of 8 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856.
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 7 of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
I:Br301
b:153.5
occ:1.00
|
BR
|
I:U8T301
|
0.0
|
153.5
|
1.0
|
C3
|
I:U8T301
|
1.9
|
99.9
|
1.0
|
C2
|
I:U8T301
|
2.8
|
87.3
|
1.0
|
C4
|
I:U8T301
|
2.8
|
95.7
|
1.0
|
CE
|
J:LYS53
|
3.4
|
78.4
|
1.0
|
NE2
|
J:GLN74
|
3.7
|
67.0
|
1.0
|
C1
|
I:U8T301
|
4.1
|
77.9
|
1.0
|
CD
|
J:LYS53
|
4.1
|
71.6
|
1.0
|
NZ
|
J:LYS53
|
4.1
|
81.1
|
1.0
|
C5
|
I:U8T301
|
4.1
|
85.9
|
1.0
|
CD
|
J:GLN74
|
4.2
|
65.5
|
1.0
|
OE1
|
J:GLN74
|
4.2
|
66.6
|
1.0
|
CG
|
J:LYS53
|
4.4
|
63.2
|
1.0
|
C
|
I:U8T301
|
4.6
|
72.2
|
1.0
|
CE
|
J:MET133
|
4.7
|
64.3
|
1.0
|
CB
|
I:CYS206
|
4.7
|
97.0
|
1.0
|
SD
|
J:MET133
|
4.8
|
59.9
|
1.0
|
SG
|
I:CYS206
|
4.8
|
121.0
|
1.0
|
|
Bromine binding site 8 out
of 8 in 7ndp
Go back to
Bromine Binding Sites List in 7ndp
Bromine binding site 8 out
of 8 in the X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856.
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 8 of X-Ray Structure of Acetylcholine-Binding Protein (Achbp) in Complex with FL001856. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
J:Br302
b:107.5
occ:1.00
|
BR
|
J:U8T302
|
0.0
|
107.5
|
1.0
|
C3
|
J:U8T302
|
1.9
|
98.1
|
1.0
|
C4
|
J:U8T302
|
2.9
|
93.9
|
1.0
|
C2
|
J:U8T302
|
2.9
|
91.6
|
1.0
|
CH2
|
F:TRP72
|
3.5
|
54.9
|
1.0
|
OH
|
J:TYR204
|
3.7
|
66.0
|
1.0
|
CE1
|
J:TYR204
|
3.9
|
59.4
|
1.0
|
CD1
|
F:TYR183
|
4.0
|
65.7
|
1.0
|
CZ
|
J:TYR204
|
4.2
|
63.9
|
1.0
|
CZ3
|
F:TRP72
|
4.2
|
51.2
|
1.0
|
C5
|
J:U8T302
|
4.2
|
86.8
|
1.0
|
C1
|
J:U8T302
|
4.3
|
88.5
|
1.0
|
CZ2
|
F:TRP72
|
4.4
|
58.4
|
1.0
|
CE1
|
F:TYR183
|
4.4
|
72.9
|
1.0
|
CG
|
F:TYR183
|
4.6
|
59.6
|
1.0
|
CG
|
J:TYR108
|
4.8
|
56.4
|
1.0
|
C
|
J:U8T302
|
4.8
|
84.3
|
1.0
|
CB
|
F:TYR183
|
4.8
|
57.8
|
1.0
|
CD2
|
J:TYR108
|
4.9
|
68.5
|
1.0
|
CD1
|
J:TYR204
|
4.9
|
54.9
|
1.0
|
CB
|
J:TYR108
|
5.0
|
48.8
|
1.0
|
|
Reference:
E.A.Fitzgerald,
M.T.Butko,
P.Boronat,
D.Cederfelt,
M.Abramsson,
H.Ludviksdottir,
J.E.Van Muijlwijk-Koezen,
I.J.P.De Esch,
D.Dobritzsch,
T.Young,
U.H.Danielson.
Discovery of Fragments Inducing Conformational Effects in Dynamic Proteins Using A Second-Harmonic Generation Biosensor Rsc Adv 2021.
ISSN: ESSN 2046-2069
Page generated: Thu Jul 11 04:08:23 2024
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